dicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate)

C46H58Cu2I4N6O14 — CID 139196840

IUPACdicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate)
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C7H5IO2.6C3H7NO.2Cu/c4*8-6-3-1-5(2-4-6)7(9)10;6*1-4(2)3-5;;/h4*1-4H,(H,9,10);6*3H,1-2H3;;/q;;;;;;;;;;2*+2/p-4
InChIKeyUUPZUUFILHEMQE-UHFFFAOYSA-J
MW1553.71 g/mol
LogP0.84
Rot. Bonds10

About dicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate)

dicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate) (PubChem CID 139196840) has the molecular formula C46H58Cu2I4N6O14 and a molecular weight of 1553.71 g/mol. Its IUPAC name is dicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate).

Molecular Properties

Compound Namedicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate)
PubChem CID139196840
Molecular FormulaC46H58Cu2I4N6O14
Molecular Weight1553.71 g/mol
Exact Mass1551.88
IUPAC Namedicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate)
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C7H5IO2.6C3H7NO.2Cu/c4*8-6-3-1-5(2-4-6)7(9)10;6*1-4(2)3-5;;/h4*1-4H,(H,9,10);6*3H,1-2H3;;/q;;;;;;;;;;2*+2/p-4
InChIKeyUUPZUUFILHEMQE-UHFFFAOYSA-J
XLogP0.84
TPSA282.38 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001553.71
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

dicopper;bis(N,N-dimethylformamide);tetrakis(2-(trifluoromethyl)benzoate)
CID 139092966
dicopper;bis(N,N-dimethylformamide);tetrakis(2-fluorobenzoate)
CID 139042107
Dicopper;urea;tetrabenzoate
CID 139055574
Tetrakis(mu-phenylacetato-kappa^2^O:O')bis[(N,N-dimethylformamide-kappaO)copper(II)]
CID 139068654
bis(cobalt(2+));bis(cobalt(3+));tetrakis(N,N-dimethylformamide);bis(manganese(2+));bis(oxygen(2-));decabenzoate
CID 139129595
dicopper;bis(N,N-dimethylformamide);tetrabenzoate
CID 139134266
Dicopper;tetrakis(2-iodobenzoate);methanol
CID 139183211
dicopper;bis(N,N-dimethylformamide);tetrakis(3-iodobenzoate)
CID 139194735
Dicopper;tetrakis(3-iodobenzoate);methanol
CID 139196835
Dicopper;tetrakis(4-iodobenzoate);bis(propan-2-one)
CID 139196837
Dicopper;ethanol;tetrakis(4-iodobenzoate)
CID 139196839
Diaquatetrakis(2,3,5-triiodobenzoato-kappa^2^O:O')dicopper(II)(Cu-Cu) bis(methanol-kappaO)tetrakis(2,3,5-triiodobenzoato-kappa^2^O:O')dicopper(II)(Cu-Cu) methanol disolvate
CID 168309306

Frequently Asked Questions

What is the IUPAC name of dicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate)?
The IUPAC name of dicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate) (CID 139196840) is dicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate).
What is the SMILES notation for dicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate)?
The canonical SMILES for dicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate) is CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate)?
The InChIKey is UUPZUUFILHEMQE-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H5IO2.6C3H7NO.2Cu/c4*8-6-3-1-5(2-4-6)7(9)10;6*1-4(2)3-5;;/h4*1-4H,(H,9,10);6*3H,1-2H3;;/q;;;;;;;;;;2*+2/p-4.
What are the key properties of dicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate)?
dicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate) has a molecular weight of 1553.71 g/mol, XLogP of 0.84, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate) is sourced from PubChem (CID 139196840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).